6456062 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 35 17 17 17 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 5 5 8 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 18 18 19 19 20 21 21 22 22 24 24 25 25 26 26 27 27 28 28 30 30 31 31 33 33 34 34 35 35 36 36 23 29 32 37 6 7 10 15 17 20 12 38 14 17 39 13 18 17 19 16 21 25 26 20 24 22 40 23 41 27 28 42 23 43 29 44 30 45 31 46 33 34 29 47 32 48 32 49 35 50 36 51 37 52 37 53 1 1 1 1 2 2 1 1 2 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 -2.0237 4.1699 0.8168 7.0622 -4.6158 -4.8226 -5.6123 -2.1062 1.835 -4.2614 -0.1932 -3.7209 -2.4367 0.8516 -3.0789 2.169 -1.5646 -4.5162 -1.9136 2.5246 0.5522 -4.0101 -2.7088 3.2042 -2.1298 -2.8587 3.6297 1.5787 2.9046 -0.9185 -1.6474 -0.6772 3.9968 4.3241 5.0583 5.3858 5.7528 -3.9223 0.0972 -5.5385 -0.9229 -0.443 -4.6441 4.245 -2.2941 -3.6008 1.3318 -0.1702 -1.4731 3.454 4.0561 5.3273 5.9186 -3.8329 4.6346 -1.4613 -2.7294 0.7162 2.0195 -0.3235 2.1157 -0.8462 0.9248 0.7504 -0.1797 -0.165 1.6553 0.1 1.2595 1.0211 -1.3066 -1.2309 -0.1813 3.0075 -2.3955 -2.3577 2.1455 0.9964 -1.2653 -0.8032 3.9287 3.4976 0.5109 -1.7508 -0.8627 -0.3383 -1.8644 -0.9341 -2.46 -1.9947 1.8533 -0.2205 -1.3495 -1.2114 3.4266 -3.2642 1.8348 2.0691 -1.9736 4.9795 1.2148 -2.8236 0.4564 -2.2378 -0.5678 -3.2851 -3.4086 -0.3696 3.5885 1.7392 1.3768 1.98 1.5485 -1.2147 -1.9636 -0.2947 -1.2574 -1.0259 -1.5313 -1.049 2.0021 -1.0015 -1.3262 -1.2351 -2.2372 -1.1761 -0.8823 -1.9452 -2.446 -0.7967 2.4583 2.0222 -0.4641 -0.673 -0.6304 2.9512 2.5149 2.9793 0.7988 -1.0454 1.4801 -0.3643 0.8985 -0.5744 -1.3041 -0.8705 -2.6802 -0.8998 -2.1028 -0.8025 2.4349 1.6681 -0.5439 3.3065 2.5307 1.3028 -2.0304 2.4676 -0.83 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 006282FE00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 111.2755 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.841 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11434127 23 10665814130743540016 12156800 1 17551470446420222449 12655364 131 18269552909856513952 12712778 12 17346588690713921615 13583140 156 17910140193170903313 14114206 34 17314492765272343884 14279260 333 17606956193031510562 14844126 61 18048580548485035372 14910302 57 16950569938458594473 15297060 5 15264854772939817229 17809404 112 14979961380181367597 19315092 285 17841980371715476383 20764821 26 17458907157891775090 21033648 29 17344356544633594968 21796203 349 18264230066317253562 23559900 14 17313109674039183212 35225 105 14732323509039157935 45266715 3 17460294758482432883 469060 322 18270111315328308286 508706 21 16009026254299554867 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 743.4 12.46 4.6 3.78 10.09 2.46 2.56 -6.55 3.35 4.6 -3.29 -2.87 -2.19 -4.97 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1579.693 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 424.9 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 28 9 128 114 34 152 67 144 72 63 142 163 80 138 78 91 155 104 30 168 26 33 102 93 159 124 111 131 64 86 27 14 106 139 167 61 118 97 134 60 92 40 158 116 117 162 19 153 42 115 110 170 96 89 157 169 107 12 35 29 50 146 125 165 87 122 121 57 150 83 166 127 8 79 85 171 24 10 149 81 119 17 45 36 160 120 7 145 147 154 66 141 137 123 53 90 109 164 103 70 56 22 148 41 130 140 77 32 44 156 105 161 82 88 143 16 136 38 101 133 135 76 4 112 94 126 151 65 52 100 132 20 74 54 51 18 108 69 95 31 5 68 55 59 75 73 113 48 49 15 47 58 129 99 37 84 13 71 25 23 98 43 62 1 6 21 3 46 39 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 53 1 -0.11 10 -0.76 11 -0.55 12 0.2 13 0.09 14 0.12 15 -0.01 16 0.09 17 0.54 18 -0.15 19 -0.15 2 -0.18 20 0.4 21 -0.15 22 -0.15 23 0.11 24 -0.15 25 -0.15 26 -0.15 27 0.09 28 -0.15 29 0.18 3 -0.18 30 -0.15 31 -0.15 32 0.18 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 0.18 38 0.42 39 0.37 4 -0.18 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 1.45 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.65 7 -0.65 8 -0.57 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 hydrophobe 1 10 donor 1 11 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 6 12 13 18 19 22 23 rings 6 14 16 21 24 28 29 rings 6 15 25 26 30 31 32 rings 6 27 33 34 35 36 37 rings 37 0 0 0 0 0 0 0 1 11